benzyl (E)-3,4-diiodobut-2-enoate

C11H10I2O2 — CID 122382750

IUPACbenzyl (E)-3,4-diiodobut-2-enoate
SMILESO=C(/C=C(/I)CI)OCc1ccccc1
InChIInChI=1S/C11H10I2O2/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-6H,7-8H2/b10-6+
InChIKeyAVHGYWSHQQYPBI-UXBLZVDNSA-N
MW428.01 g/mol
LogP3.48
Rot. Bonds4

About benzyl (E)-3,4-diiodobut-2-enoate

benzyl (E)-3,4-diiodobut-2-enoate (PubChem CID 122382750) has the molecular formula C11H10I2O2 and a molecular weight of 428.01 g/mol. Its IUPAC name is benzyl (E)-3,4-diiodobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3,4-diiodobut-2-enoate
PubChem CID122382750
Molecular FormulaC11H10I2O2
Molecular Weight428.01 g/mol
Exact Mass427.88
IUPAC Namebenzyl (E)-3,4-diiodobut-2-enoate
SMILESO=C(/C=C(/I)CI)OCc1ccccc1
InChIInChI=1S/C11H10I2O2/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-6H,7-8H2/b10-6+
InChIKeyAVHGYWSHQQYPBI-UXBLZVDNSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.01
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-3-chlorobut-2-enoate
CID 122382753
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl 2-hydroxyiminoacetate
CID 139661183
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3,4-diiodobut-2-enoate?
The IUPAC name of benzyl (E)-3,4-diiodobut-2-enoate (CID 122382750) is benzyl (E)-3,4-diiodobut-2-enoate.
What is the SMILES notation for benzyl (E)-3,4-diiodobut-2-enoate?
The canonical SMILES for benzyl (E)-3,4-diiodobut-2-enoate is O=C(/C=C(/I)CI)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3,4-diiodobut-2-enoate?
The InChIKey is AVHGYWSHQQYPBI-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H10I2O2/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-6H,7-8H2/b10-6+.
What are the key properties of benzyl (E)-3,4-diiodobut-2-enoate?
benzyl (E)-3,4-diiodobut-2-enoate has a molecular weight of 428.01 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3,4-diiodobut-2-enoate is sourced from PubChem (CID 122382750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).